============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 6 0.840 21.404 21.104 35.163 -99.200 -91.000 TYR 15 0.840 5.786 15.292 30.708 -99.200 -91.000 TYR 26 0.840 13.038 13.651 39.401 -99.200 -91.000 PHE 32 1.000 17.900 12.871 36.673 -99.200 -91.000 HIS 47 0.900 12.764 3.997 32.753 -99.200 -91.000 PHE 48 1.000 17.829 8.647 28.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgqI1 VAL 6 HA 0.08 -0.11 0.20 -0.75 4.13 3.55 1sgqI1 VAL 6 HB 0.07 -0.03 -0.02 -0.04 2.12 2.09 1sgqI1 VAL 6 HG13 0.08 -0.00 -0.03 -0.04 0.97 0.98 1sgqI1 VAL 6 HG23 0.07 -0.01 -0.34 -0.04 0.95 0.62 1sgqI1 ASP 7 H 0.07 0.15 0.07 -0.55 8.40 8.14 1sgqI1 ASP 7 HA 0.05 0.13 0.69 -0.75 4.63 4.75 1sgqI1 ASP 7 HB2 0.05 0.10 0.04 -0.04 2.71 2.85 1sgqI1 ASP 7 HB3 0.06 0.01 0.15 -0.04 2.70 2.88 1sgqI1 CYS 8 H 0.03 0.26 0.05 -0.55 8.50 8.29 1sgqI1 CYS 8 HA -0.01 0.19 0.85 -0.75 4.58 4.85 1sgqI1 CYS 8 HB2 -0.07 0.07 0.08 -0.04 2.97 3.01 1sgqI1 CYS 8 HB3 -0.21 0.03 0.18 -0.04 2.97 2.93 1sgqI1 SER 9 H 0.09 0.07 -0.40 -0.55 8.46 7.68 1sgqI1 SER 9 HA 0.07 0.22 0.58 -0.75 4.49 4.60 1sgqI1 SER 9 HB2 0.04 0.06 0.09 -0.04 3.95 4.09 1sgqI1 SER 9 HB3 0.04 -0.04 0.07 -0.04 3.93 3.96 1sgqI1 GLU 10 H 0.16 0.06 -0.24 -0.55 8.60 8.03 1sgqI1 GLU 10 HA -0.01 0.16 0.53 -0.75 4.29 4.22 1sgqI1 GLU 10 HB2 -0.14 -0.00 -0.01 -0.04 2.09 1.90 1sgqI1 GLU 10 HB3 -0.04 0.02 0.09 -0.04 1.99 2.01 1sgqI1 GLU 10 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 1sgqI1 GLU 10 HG3 0.05 -0.05 -0.05 -0.04 2.34 2.26 1sgqI1 TYR 11 H 0.21 0.26 -0.87 -0.55 8.29 7.35 1sgqI1 TYR 11 HA -0.01 0.18 0.72 -0.75 4.56 4.69 1sgqI1 TYR 11 HB2 -0.03 0.19 -0.01 -0.04 3.06 3.16 1sgqI1 TYR 11 HB3 -0.04 -0.05 -0.04 -0.04 2.98 2.82 1sgqI1 TYR 11 HD2 -0.01 -0.10 -0.22 -0.04 7.15 6.77 1sgqI1 TYR 11 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1sgqI1 PRO 12 HA 0.23 -0.02 0.33 -0.51 4.44 4.46 1sgqI1 PRO 12 HB2 0.03 0.06 -0.08 -0.04 2.28 2.25 1sgqI1 PRO 12 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1sgqI1 PRO 12 HG2 0.00 0.02 -0.06 -0.04 2.03 1.95 1sgqI1 PRO 12 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1sgqI1 PRO 12 HD2 0.01 0.11 0.04 -0.04 3.68 3.80 1sgqI1 PRO 12 HD3 0.03 0.10 0.38 -0.04 3.65 4.11 1sgqI1 LYS 13 H 0.07 0.20 0.16 -0.55 8.42 8.30 1sgqI1 LYS 13 HA -0.09 0.24 0.85 -0.75 4.32 4.57 1sgqI1 LYS 13 HB2 -0.09 -0.07 0.09 -0.04 1.87 1.76 1sgqI1 LYS 13 HB3 -0.08 0.00 0.12 -0.04 1.79 1.79 1sgqI1 LYS 13 HG2 -0.24 0.02 0.06 -0.04 1.46 1.26 1sgqI1 LYS 13 HG3 -0.60 0.17 -0.17 -0.04 1.46 0.82 1sgqI1 LYS 13 HD2 -0.67 -0.09 -0.02 -0.04 1.69 0.87 1sgqI1 LYS 13 HD3 -0.15 0.00 0.04 -0.04 1.68 1.54 1sgqI1 LYS 13 HE2 -0.27 0.05 -0.00 -0.04 2.99 2.73 1sgqI1 LYS 13 HE3 -0.77 0.01 -0.09 -0.04 2.99 2.10 1sgqI1 PRO 14 HA 0.01 0.11 0.48 -0.51 4.44 4.52 1sgqI1 PRO 14 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 1sgqI1 PRO 14 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1sgqI1 PRO 14 HG2 -0.01 0.02 0.02 -0.04 2.03 2.01 1sgqI1 PRO 14 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 1sgqI1 PRO 14 HD2 -0.04 0.08 0.22 -0.04 3.68 3.89 1sgqI1 PRO 14 HD3 -0.05 0.22 0.25 -0.04 3.65 4.03 1sgqI1 ALA 15 H 0.00 0.17 -0.21 -0.55 8.40 7.82 1sgqI1 ALA 15 HA 0.03 0.20 0.72 -0.75 4.34 4.53 1sgqI1 ALA 15 HB3 0.01 0.01 -0.11 -0.04 1.41 1.29 1sgqI1 CYS 16 H 0.04 0.26 0.13 -0.55 8.50 8.38 1sgqI1 CYS 16 HA 0.06 0.20 1.06 -0.75 4.58 5.15 1sgqI1 CYS 16 HB2 0.07 0.03 -0.03 -0.04 2.97 3.00 1sgqI1 CYS 16 HB3 0.08 0.05 -0.08 -0.04 2.97 2.98 1sgqI1 THR 17 H 0.05 0.06 0.11 -0.55 8.28 7.96 1sgqI1 THR 17 HA 0.04 0.15 0.46 -0.75 4.39 4.28 1sgqI1 THR 17 HB 0.04 -0.05 0.14 -0.04 4.32 4.41 1sgqI1 THR 17 HG23 0.03 0.03 0.02 -0.04 1.22 1.25 1sgqI1 GLY 18 H 0.04 0.13 0.06 -0.55 8.43 8.11 1sgqI1 GLY 18 HA2 0.07 0.25 0.93 -0.51 4.01 4.74 1sgqI1 GLY 18 HA3 0.05 0.02 0.33 -0.51 4.01 3.91 1sgqI1 GLU 19 H 0.06 0.01 -0.18 -0.55 8.60 7.94 1sgqI1 GLU 19 HA 0.08 0.14 0.71 -0.75 4.29 4.47 1sgqI1 GLU 19 HB2 0.06 0.06 0.06 -0.04 2.09 2.22 1sgqI1 GLU 19 HB3 0.05 -0.04 0.07 -0.04 1.99 2.02 1sgqI1 GLU 19 HG2 0.04 0.04 -0.47 -0.04 2.34 1.91 1sgqI1 GLU 19 HG3 0.03 0.04 -0.10 -0.04 2.34 2.27 1sgqI1 TYR 20 H 0.17 0.15 0.12 -0.55 8.29 8.18 1sgqI1 TYR 20 HA 0.03 0.34 0.96 -0.75 4.56 5.13 1sgqI1 TYR 20 HB2 0.02 0.01 0.00 -0.04 3.06 3.06 1sgqI1 TYR 20 HB3 0.02 -0.03 0.21 -0.04 2.98 3.14 1sgqI1 TYR 20 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.11 1sgqI1 TYR 20 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 1sgqI1 ARG 21 H -0.21 0.74 0.10 -0.55 8.46 8.53 1sgqI1 ARG 21 HA -0.18 0.11 0.64 -0.75 4.34 4.16 1sgqI1 ARG 21 HB2 -0.05 -0.15 0.20 -0.04 1.90 1.86 1sgqI1 ARG 21 HB3 -0.05 0.02 0.11 -0.04 1.80 1.84 1sgqI1 ARG 21 HG2 -0.02 0.06 0.02 -0.04 1.67 1.69 1sgqI1 ARG 21 HG3 -0.01 -0.04 -0.61 -0.04 1.67 0.97 1sgqI1 ARG 21 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.06 1sgqI1 ARG 21 HD3 0.00 -0.09 -0.02 -0.04 3.22 3.07 1sgqI1 PRO 22 HA -0.21 0.30 0.41 -0.51 4.44 4.42 1sgqI1 PRO 22 HB2 -0.13 0.02 -0.23 -0.04 2.28 1.90 1sgqI1 PRO 22 HB3 -0.57 0.01 -0.06 -0.04 2.02 1.35 1sgqI1 PRO 22 HG2 -0.11 -0.11 -0.10 -0.04 2.03 1.67 1sgqI1 PRO 22 HG3 -0.18 0.05 -0.03 -0.04 2.03 1.83 1sgqI1 PRO 22 HD2 -0.19 0.07 0.09 -0.04 3.68 3.60 1sgqI1 PRO 22 HD3 -0.73 0.16 -0.04 -0.04 3.65 3.00 1sgqI1 LEU 23 H -0.06 0.54 0.29 -0.55 8.37 8.59 1sgqI1 LEU 23 HA -0.14 0.05 0.94 -0.75 4.35 4.45 1sgqI1 LEU 23 HB2 -0.18 -0.12 -0.05 -0.04 1.64 1.24 1sgqI1 LEU 23 HB3 -0.50 0.04 -0.12 -0.04 1.64 1.02 1sgqI1 LEU 23 HG -0.08 0.03 -0.32 -0.04 1.64 1.23 1sgqI1 LEU 23 HD13 -0.36 -0.03 -0.15 -0.04 0.93 0.35 1sgqI1 LEU 23 HD23 -0.06 0.03 -0.02 -0.04 0.89 0.79 1sgqI1 CYS 24 H -0.37 0.79 0.30 -0.55 8.50 8.67 1sgqI1 CYS 24 HA -0.13 0.07 0.75 -0.75 4.58 4.52 1sgqI1 CYS 24 HB2 -0.51 0.18 -0.43 -0.04 2.97 2.16 1sgqI1 CYS 24 HB3 -1.17 -0.05 0.10 -0.04 2.97 1.81 1sgqI1 GLY 25 H 0.14 0.54 0.27 -0.55 8.43 8.83 1sgqI1 GLY 25 HA2 0.15 0.17 0.67 -0.51 4.01 4.49 1sgqI1 GLY 25 HA3 0.38 0.00 0.36 -0.51 4.01 4.24 1sgqI1 SER 26 H 0.10 0.60 0.32 -0.55 8.46 8.94 1sgqI1 SER 26 HA 0.02 0.14 0.43 -0.75 4.49 4.33 1sgqI1 SER 26 HB2 0.02 0.06 0.13 -0.04 3.95 4.12 1sgqI1 SER 26 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 1sgqI1 ASP 27 H 0.11 -0.00 -0.41 -0.55 8.40 7.55 1sgqI1 ASP 27 HA 0.04 0.20 0.60 -0.75 4.63 4.72 1sgqI1 ASP 27 HB2 0.06 0.06 0.12 -0.04 2.71 2.91 1sgqI1 ASP 27 HB3 0.06 0.03 0.03 -0.04 2.70 2.79 1sgqI1 ASN 28 H 0.04 0.37 -0.44 -0.55 8.53 7.95 1sgqI1 ASN 28 HA 0.01 0.08 0.26 -0.75 4.76 4.36 1sgqI1 ASN 28 HB2 0.01 0.21 0.00 -0.04 2.88 3.06 1sgqI1 ASN 28 HB3 0.01 -0.07 0.17 -0.04 2.79 2.86 1sgqI1 ASN 28 HD21 0.02 0.01 -0.11 -0.04 7.03 6.91 1sgqI1 ASN 28 HD22 0.01 0.05 -0.28 -0.04 7.74 7.49 1sgqI1 LYS 29 H 0.05 -0.08 -0.52 -0.55 8.42 7.30 1sgqI1 LYS 29 HA -0.10 0.20 0.82 -0.75 4.32 4.49 1sgqI1 LYS 29 HB2 -0.08 0.09 -0.07 -0.04 1.87 1.77 1sgqI1 LYS 29 HB3 -0.28 -0.12 -0.06 -0.04 1.79 1.29 1sgqI1 LYS 29 HG2 -0.61 0.16 -0.34 -0.04 1.46 0.63 1sgqI1 LYS 29 HG3 -0.21 0.01 0.02 -0.04 1.46 1.25 1sgqI1 LYS 29 HD2 -0.12 0.02 -0.04 -0.04 1.69 1.52 1sgqI1 LYS 29 HD3 -0.30 -0.06 -0.08 -0.04 1.68 1.20 1sgqI1 LYS 29 HE2 -0.45 -0.01 -0.05 -0.04 2.99 2.44 1sgqI1 LYS 29 HE3 -0.17 0.02 -0.01 -0.04 2.99 2.79 1sgqI1 THR 30 H -0.12 0.18 0.14 -0.55 8.28 7.94 1sgqI1 THR 30 HA -0.07 0.19 0.73 -0.75 4.39 4.49 1sgqI1 THR 30 HB -0.02 0.03 0.14 -0.04 4.32 4.43 1sgqI1 THR 30 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 1sgqI1 TYR 31 H 0.08 0.72 0.37 -0.55 8.29 8.91 1sgqI1 TYR 31 HA 0.06 0.10 0.71 -0.75 4.56 4.67 1sgqI1 TYR 31 HB2 0.10 0.03 0.09 -0.04 3.06 3.23 1sgqI1 TYR 31 HB3 0.12 -0.09 -0.05 -0.04 2.98 2.93 1sgqI1 TYR 31 HD2 0.11 0.00 -0.05 -0.04 7.15 7.17 1sgqI1 TYR 31 HE2 0.04 -0.06 -0.03 -0.04 6.85 6.77 1sgqI1 GLY 32 H 0.14 0.17 0.09 -0.55 8.43 8.28 1sgqI1 GLY 32 HA2 -0.00 0.05 0.14 -0.51 4.01 3.69 1sgqI1 GLY 32 HA3 0.18 0.07 0.29 -0.51 4.01 4.04 1sgqI1 ASN 33 H 0.12 0.20 -0.15 -0.55 8.53 8.16 1sgqI1 ASN 33 HA -0.02 0.50 0.43 -0.75 4.76 4.91 1sgqI1 ASN 33 HB2 0.04 -0.11 0.15 -0.04 2.88 2.92 1sgqI1 ASN 33 HB3 0.03 0.38 0.10 -0.04 2.79 3.26 1sgqI1 ASN 33 HD21 0.08 0.28 -0.01 -0.04 7.03 7.34 1sgqI1 ASN 33 HD22 0.08 0.37 -0.07 -0.04 7.74 8.08 1sgqI1 LYS 34 H 0.04 0.27 0.13 -0.55 8.42 8.30 1sgqI1 LYS 34 HA 0.07 0.07 0.37 -0.75 4.32 4.07 1sgqI1 LYS 34 HB2 0.04 0.10 0.11 -0.04 1.87 2.08 1sgqI1 LYS 34 HB3 0.06 -0.02 0.11 -0.04 1.79 1.91 1sgqI1 LYS 34 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.32 1sgqI1 LYS 34 HG3 0.05 0.07 -0.02 -0.04 1.46 1.52 1sgqI1 LYS 34 HD2 0.10 0.03 -0.04 -0.04 1.69 1.73 1sgqI1 LYS 34 HD3 0.15 -0.05 -0.25 -0.04 1.68 1.49 1sgqI1 LYS 34 HE2 0.30 0.01 -0.05 -0.04 2.99 3.21 1sgqI1 LYS 34 HE3 0.10 0.00 -0.08 -0.04 2.99 2.97 1sgqI1 CYS 35 H 0.10 0.13 -0.11 -0.55 8.50 8.08 1sgqI1 CYS 35 HA 0.21 0.12 0.47 -0.75 4.58 4.63 1sgqI1 CYS 35 HB2 0.18 0.02 0.11 -0.04 2.97 3.24 1sgqI1 CYS 35 HB3 0.12 -0.00 0.07 -0.04 2.97 3.12 1sgqI1 ASN 36 H 0.10 0.08 -0.30 -0.55 8.53 7.87 1sgqI1 ASN 36 HA 0.08 0.13 0.41 -0.75 4.76 4.63 1sgqI1 ASN 36 HB2 0.16 -0.08 0.08 -0.04 2.88 2.99 1sgqI1 ASN 36 HB3 0.22 0.01 -0.08 -0.04 2.79 2.90 1sgqI1 ASN 36 HD21 0.09 0.12 -0.06 -0.04 7.03 7.13 1sgqI1 ASN 36 HD22 0.10 -0.12 -0.05 -0.04 7.74 7.63 1sgqI1 PHE 37 H 0.15 0.46 -0.11 -0.55 8.34 8.29 1sgqI1 PHE 37 HA -0.63 0.03 0.42 -0.75 4.62 3.69 1sgqI1 PHE 37 HB2 -0.10 -0.02 0.00 -0.04 3.15 3.00 1sgqI1 PHE 37 HB3 -0.16 0.05 0.10 -0.04 3.06 3.01 1sgqI1 PHE 37 HD2 -0.43 0.01 -0.16 -0.04 7.28 6.65 1sgqI1 PHE 37 HE2 -0.19 0.02 -0.22 -0.04 7.38 6.94 1sgqI1 PHE 37 HZ -0.17 -0.07 -0.44 -0.04 7.32 6.60 1sgqI1 CYS 38 H -0.19 0.66 -0.11 -0.55 8.50 8.31 1sgqI1 CYS 38 HA -0.59 0.02 0.28 -0.75 4.58 3.53 1sgqI1 CYS 38 HB2 -1.38 0.10 0.11 -0.04 2.97 1.76 1sgqI1 CYS 38 HB3 -1.39 -0.01 -0.01 -0.04 2.97 1.52 1sgqI1 ASN 39 H -0.16 0.51 -0.26 -0.55 8.53 8.08 1sgqI1 ASN 39 HA 0.01 0.01 0.58 -0.75 4.76 4.61 1sgqI1 ASN 39 HB2 0.02 0.10 0.15 -0.04 2.88 3.10 1sgqI1 ASN 39 HB3 0.02 -0.01 0.06 -0.04 2.79 2.82 1sgqI1 ASN 39 HD21 0.12 0.10 0.00 -0.04 7.03 7.21 1sgqI1 ASN 39 HD22 0.10 -0.05 -0.08 -0.04 7.74 7.67 1sgqI1 ALA 40 H -0.28 0.43 -0.24 -0.55 8.40 7.76 1sgqI1 ALA 40 HA -0.11 0.06 0.38 -0.75 4.34 3.92 1sgqI1 ALA 40 HB3 -0.31 0.02 0.07 -0.04 1.41 1.15 1sgqI1 VAL 41 H -0.56 0.47 -0.20 -0.55 8.24 7.40 1sgqI1 VAL 41 HA -0.34 -0.04 0.35 -0.75 4.13 3.35 1sgqI1 VAL 41 HB -0.41 0.14 0.19 -0.04 2.12 1.99 1sgqI1 VAL 41 HG13 -0.18 0.01 -0.10 -0.04 0.97 0.66 1sgqI1 VAL 41 HG23 -0.91 0.05 -0.10 -0.04 0.95 -0.05 1sgqI1 VAL 42 H -0.17 0.50 -0.19 -0.55 8.24 7.83 1sgqI1 VAL 42 HA -0.06 -0.00 0.28 -0.75 4.13 3.59 1sgqI1 VAL 42 HB -0.03 0.10 0.18 -0.04 2.12 2.33 1sgqI1 VAL 42 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.77 1sgqI1 VAL 42 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1sgqI1 GLU 43 H -0.09 0.48 -0.25 -0.55 8.60 8.20 1sgqI1 GLU 43 HA -0.03 0.07 0.49 -0.75 4.29 4.06 1sgqI1 GLU 43 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.10 1sgqI1 GLU 43 HB3 -0.05 0.07 0.19 -0.04 1.99 2.16 1sgqI1 GLU 43 HG2 -0.02 0.01 -0.14 -0.04 2.34 2.15 1sgqI1 GLU 43 HG3 -0.02 -0.02 0.11 -0.04 2.34 2.37 1sgqI1 SER 44 H -0.10 0.49 -0.36 -0.55 8.46 7.94 1sgqI1 SER 44 HA -0.04 0.11 0.62 -0.75 4.49 4.43 1sgqI1 SER 44 HB2 -0.05 -0.04 0.15 -0.04 3.95 3.97 1sgqI1 SER 44 HB3 -0.07 0.04 0.08 -0.04 3.93 3.94 1sgqI1 ASN 45 H -0.05 0.56 -0.49 -0.55 8.53 8.00 1sgqI1 ASN 45 HA -0.03 0.06 0.37 -0.75 4.76 4.40 1sgqI1 ASN 45 HB2 -0.02 0.03 -0.25 -0.04 2.88 2.59 1sgqI1 ASN 45 HB3 -0.02 0.17 -0.16 -0.04 2.79 2.73 1sgqI1 ASN 45 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.97 1sgqI1 ASN 45 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1sgqI1 GLY 46 H -0.07 0.40 -0.11 -0.55 8.43 8.10 1sgqI1 GLY 46 HA2 -0.07 -0.04 0.20 -0.51 4.01 3.60 1sgqI1 GLY 46 HA3 -0.04 0.07 0.36 -0.51 4.01 3.89 1sgqI1 THR 47 H -0.05 0.30 -0.36 -0.55 8.28 7.61 1sgqI1 THR 47 HA -0.03 0.25 0.77 -0.75 4.39 4.63 1sgqI1 THR 47 HB -0.02 -0.07 0.04 -0.04 4.32 4.23 1sgqI1 THR 47 HG23 -0.02 0.06 -0.03 -0.04 1.22 1.19 1sgqI1 LEU 48 H -0.09 0.04 -0.08 -0.55 8.37 7.69 1sgqI1 LEU 48 HA -0.02 0.02 0.48 -0.75 4.35 4.07 1sgqI1 LEU 48 HB2 -0.11 0.04 0.03 -0.04 1.64 1.56 1sgqI1 LEU 48 HB3 -0.24 -0.03 0.04 -0.04 1.64 1.37 1sgqI1 LEU 48 HG -0.13 0.04 -0.21 -0.04 1.64 1.30 1sgqI1 LEU 48 HD13 0.08 -0.02 0.03 -0.04 0.93 0.98 1sgqI1 LEU 48 HD23 -0.47 0.00 -0.17 -0.04 0.89 0.22 1sgqI1 THR 49 H 0.03 0.08 0.20 -0.55 8.28 8.04 1sgqI1 THR 49 HA 0.08 0.22 0.68 -0.75 4.39 4.61 1sgqI1 THR 49 HB 0.02 0.01 0.09 -0.04 4.32 4.40 1sgqI1 THR 49 HG23 -0.00 0.06 -0.29 -0.04 1.22 0.95 1sgqI1 LEU 50 H 0.06 0.21 0.09 -0.55 8.37 8.18 1sgqI1 LEU 50 HA -0.21 0.01 0.47 -0.75 4.35 3.87 1sgqI1 LEU 50 HB2 -0.33 -0.01 0.01 -0.04 1.64 1.27 1sgqI1 LEU 50 HB3 -0.20 0.05 0.07 -0.04 1.64 1.51 1sgqI1 LEU 50 HG -0.53 0.03 -0.49 -0.04 1.64 0.61 1sgqI1 LEU 50 HD13 -0.87 -0.01 -0.16 -0.04 0.93 -0.15 1sgqI1 LEU 50 HD23 -0.94 -0.00 -0.13 -0.04 0.89 -0.22 1sgqI1 SER 51 H -0.20 0.70 0.43 -0.55 8.46 8.84 1sgqI1 SER 51 HA -0.04 0.11 0.70 -0.75 4.49 4.50 1sgqI1 SER 51 HB2 -0.02 -0.07 -0.18 -0.04 3.95 3.64 1sgqI1 SER 51 HB3 -0.14 0.11 -0.25 -0.04 3.93 3.61 1sgqI1 HIS 52 H -0.49 0.47 0.29 -0.55 8.41 8.14 1sgqI1 HIS 52 HA -0.30 0.11 0.35 -0.75 4.63 4.03 1sgqI1 HIS 52 HB2 -0.02 -0.04 0.14 -0.04 3.26 3.30 1sgqI1 HIS 52 HB3 -0.06 0.14 0.05 -0.04 3.20 3.30 1sgqI1 HIS 52 HD2 -0.04 -0.00 -0.29 -0.04 6.97 6.59 1sgqI1 HIS 52 HE1 -0.01 0.31 -0.18 -0.04 7.75 7.82 1sgqI1 PHE 53 H 0.13 0.12 0.14 -0.55 8.34 8.18 1sgqI1 PHE 53 HA -0.10 0.03 0.67 -0.75 4.62 4.47 1sgqI1 PHE 53 HB2 -0.00 0.00 0.06 -0.04 3.15 3.18 1sgqI1 PHE 53 HB3 -0.04 0.02 0.12 -0.04 3.06 3.12 1sgqI1 PHE 53 HD2 -0.05 0.00 0.05 -0.04 7.28 7.24 1sgqI1 PHE 53 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.28 1sgqI1 PHE 53 HZ -0.05 0.11 -0.02 -0.04 7.32 7.32 1sgqI1 GLY 54 H 0.08 0.40 0.28 -0.55 8.43 8.65 1sgqI1 GLY 54 HA2 0.03 0.00 0.30 -0.51 4.01 3.83 1sgqI1 GLY 54 HA3 0.11 0.17 0.70 -0.51 4.01 4.48 1sgqI1 LYS 55 H 0.05 0.08 0.04 -0.55 8.42 8.04 1sgqI1 LYS 55 HA -0.01 -0.01 0.27 -0.75 4.32 3.82 1sgqI1 LYS 55 HB2 0.07 -0.03 0.06 -0.04 1.87 1.93 1sgqI1 LYS 55 HB3 0.06 0.19 -0.22 -0.04 1.79 1.78 1sgqI1 LYS 55 HG2 0.10 -0.02 -0.00 -0.04 1.46 1.49 1sgqI1 LYS 55 HG3 0.08 -0.05 -0.01 -0.04 1.46 1.44 1sgqI1 LYS 55 HD2 0.08 0.00 -0.01 -0.04 1.69 1.72 1sgqI1 LYS 55 HD3 0.08 0.05 -0.03 -0.04 1.68 1.73 1sgqI1 LYS 55 HE2 0.18 -0.00 -0.02 -0.04 2.99 3.11 1sgqI1 LYS 55 HE3 0.27 -0.02 -0.01 -0.04 2.99 3.18 1sgqI1 CYS 56 H -0.01 0.03 -0.05 -0.55 8.50 7.92 1sgqI1 CYS 56 HA 0.03 0.19 0.09 -0.75 4.58 4.13 1sgqI1 CYS 56 HB2 -0.01 -0.01 -0.03 -0.04 2.97 2.88 1sgqI1 CYS 56 HB3 0.02 0.07 -0.02 -0.04 2.97 3.00